methyl (2S,4R)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 566757
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)c2noc(c2)CN(Cc2ccccc2)C)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1noc(c1)CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C19H23N3O5/c1-21(10-13-6-4-3-5-7-13)12-15-9-16(20-27-15)18(24)22-11-14(23)8-17(22)19(25)26-2/h3-7,9,14,17,23H,8,10-12H2,1-2H3/t14-,17+/m1/s1
• InChIKey: MDYWZPWEVMOSTG-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.793998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8617754
• LogD (pH = 7.4): 0.5391995
• Log P: 0.7014385
• 摩尔折射率: 98.4905 cm^3
• 极化性: 37.568565 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.38
• LOG S: -2.05
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7